CID 3051136

Brn 2788345

Structural Information

Molecular Formula
C26H37NO6
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C26H37NO6/c1-7-27(19(2)16-20-10-12-22(29-3)24(17-20)31-5)14-8-9-15-33-26(28)21-11-13-23(30-4)25(18-21)32-6/h10-13,17-19H,7-9,14-16H2,1-6H3
InChIKey
LTJJNWCETLWBBX-UHFFFAOYSA-N
Compound name
4-[1-(3,4-dimethoxyphenyl)propan-2-yl-ethylamino]butyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.2621 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.26938 215.4
[M+Na]+ 482.25132 218.4
[M-H]- 458.25482 222.3
[M+NH4]+ 477.29592 224.1
[M+K]+ 498.22526 218.0
[M+H-H2O]+ 442.25936 204.8
[M+HCOO]- 504.26030 236.3
[M+CH3COO]- 518.27595 243.0
[M+Na-2H]- 480.23677 211.8
[M]+ 459.26155 227.2
[M]- 459.26265 227.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.